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Crystal structure and Hirshfeld surface analysis of di-aqua-bis-(isonicotinamide-?N)bis-(2,4,6-tri-methyl-benzoato-?O1)nickel(II) dihydrate.

ABSTRACT: In the title NiII complex, [Ni(C10H11O2)2(C6H6N2O)2(H2O)2]·2H2O, the divalent Ni ion occupies a crystallographically imposed centre of symmetry and is coordinated by two O atoms from the carboxyl-ate groups of two 2,4,6-tri-methyl-benzoate (TMB) ligands [Ni-O = 2.0438?(12)?Å], two N atoms from the pyridyl groups of two isonicotinamide (INA) ligands [Ni-N = 2.1506?(15)?Å] and two water mol-ecules [Ni-O = 2.0438?(12)?Å] in a slightly distorted octa-hedral geometry. The coordinating water mol-ecules are hydrogen bonded to the non-coordinating carboxyl-ate O atom of the TMB ligand [O?O = 2.593?(3)?Å], enclosing an S(6) hydrogen-bonding motif. Two solvent water mol-ecules are also present in the formula unit. In the crystal, a network of inter-molecular N-H?O and O-H?O hydrogen bonds link the complexes into a three-dimensional array. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H?H (59.8%), O?H/H?O (20.2%) and C?H/H?C (13.7%) inter-actions.

SUBMITTER: Hokelek T 

PROVIDER: S-EPMC5598856 | biostudies-other | 2017 Jul

REPOSITORIES: biostudies-other

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Crystal structure and Hirshfeld surface analysis of di-aqua-bis-(isonicotinamide-κ<i>N</i>)bis-(2,4,6-tri-methyl-benzoato-κ<i>O</i><sup>1</sup>)nickel(II) dihydrate.

Hökelek Tuncer T   Sertkaya Gizem G   Ay Ezgi E   Özkaya Safiye S   Necefoğlu Hacali H  

Acta crystallographica. Section E, Crystallographic communications 20170721 Pt 8

In the title Ni<sup>II</sup> complex, [Ni(C<sub>10</sub>H<sub>11</sub>O<sub>2</sub>)<sub>2</sub>(C<sub>6</sub>H<sub>6</sub>N<sub>2</sub>O)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·2H<sub>2</sub>O, the divalent Ni ion occupies a crystallographically imposed centre of symmetry and is coordinated by two O atoms from the carboxyl-ate groups of two 2,4,6-tri-methyl-benzoate (TMB) ligands [Ni-O = 2.0438 (12) Å], two N atoms from the pyridyl groups of two isonicotinamide (INA) ligands [Ni-N = 2.1506 (1  ...[more]

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